BS5

5'-deoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine

Created: 2011-05-10
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count7
Bond Count71
Aromatic Bond Count10
2D diagram of BS5
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Chemical Component Summary

Name5'-deoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine
Systematic Name (OpenEye OEToolkits)5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfamoyl]pentanamide
FormulaC20 H29 N9 O7 S2
Molecular Weight571.63
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCC5OC(n3c4ncnc(N)c4nc3)C(O)C5O
SMILESCACTVS3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3O
SMILESOpenEye OEToolkits1.7.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)O)N
Canonical SMILESCACTVS3.370 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits1.7.2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O)N
InChIInChI1.03 InChI=1S/C20H29N9O7S2/c21-17-14-18(23-7-22-17)29(8-24-14)19-16(32)15(31)10(36-19)5-25-38(34,35)28-12(30)4-2-1-3-11-13-9(6-37-11)26-20(33)27-13/h7-11,13,15-16,19,25,31-32H,1-6H2,(H,28,30)(H2,21,22,23)(H2,26,27,33)/t9-,10+,11-,13-,15+,16+,19+/m0/s1
InChIKeyInChI1.03 RSZBCKJLQVSFKT-RHCAYAJFSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3140272
PubChem 54592409
ChEMBL CHEMBL3140272